A semiempirical model for adsorption of binary mixtures

• Published in: Physical chemistry chemical physics : PCCP 2014-01, Vol.16 (43), p.24063-24068
• Main Authors: Matoz-Fernandez, D A, Dávila, M V, Pasinetti, P M, Ramirez-Pastor, A J
• Format: Article
• Language: English
• Subjects: Adsorption; Approximation; Binary mixtures; Conditional probability; Isotherms; Lattices; Mathematical analysis; Mathematical models
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/c4cp03456b

The statistical thermodynamics of polyatomic species mixtures adsorbed on two-dimensional lattices was developed based on generalization of the semiempirical approximation for the adsorption of single components [Romá, F. et al., Langmuir, 2006, 22, 3192-3197]. In this scheme, the partial adsorption isotherms are obtained using a correction function C[combining tilde], which relates to the conditional probability of finding the ith empty site to a lattice with i- 1 already vacant sites. This approximation allows us to write a new theoretical model using a combination of the correction functions corresponding to exact 1-D calculations and the Guggenheim-DiMarzio approach. Finally, comparisons with MC simulations and experimental data of methane-ethane and ethane-propylene mixtures on activated carbon are used to test the accuracy and reliability of the proposed model. The obtained results indicate that the new thermodynamic description is significantly better than the existing theoretical models developed to treat adsorption of interacting binary mixtures of polyatomics.